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<CENTER><A HREF = "Manual.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> - <A HREF = "Section_start.html">Next Section</A>
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</CENTER>
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<HR>
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<H3>1. Introduction
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</H3>
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<P>These sections provide an overview of what LAMMPS can and can't do,
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describe what it means for LAMMPS to be an open-source code, and
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acknowledge the funding and people who have contributed to LAMMPS over
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the years.
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</P>
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1.1 <A HREF = "#1_1">What is LAMMPS</A><BR>
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1.2 <A HREF = "#1_2">LAMMPS features</A><BR>
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1.3 <A HREF = "#1_3">LAMMPS non-features</A><BR>
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1.4 <A HREF = "#1_4">Open source distribution</A><BR>
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1.5 <A HREF = "#1_5">Acknowledgments and citations</A> <BR>
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<HR>
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<A NAME = "1_1"></A><H4>1.1 What is LAMMPS
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</H4>
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<P>LAMMPS is a classical molecular dynamics code that models an ensemble
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of particles in a liquid, solid, or gaseous state. It can model
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atomic, polymeric, biological, metallic, or granular systems using a
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variety of force fields and boundary conditions.
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</P>
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<P>For examples of LAMMPS simulations, see the Publications page of the
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<A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>.
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</P>
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<P>LAMMPS runs efficiently on single-processor desktop or laptop
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machines, but is designed for parallel computers. It will run on any
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parallel machine that compiles C++ and supports the <A HREF = "http://www-unix.mcs.anl.gov/mpi">MPI</A>
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message-passing library. This includes distributed- or shared-memory
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parallel machines and Beowulf-style clusters.
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</P>
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<P>LAMMPS can model systems with only a few particles up to millions or
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billions. See <A HREF = "Section_perf.html">this section</A> for information on LAMMPS
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performance and scalability, or the Benchmarks section of the <A HREF = "http://lammps.sandia.gov">LAMMPS
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WWW Site</A>.
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</P>
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<P>LAMMPS is a freely-available open-source code, distributed under the
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terms of the <A HREF = "http://www.gnu.org/copyleft/gpl.html">GNU Public License</A>, which means you can use or
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modify the code however you wish. See <A HREF = "#1_4">this section</A> for a brief
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discussion of the open-source philosophy.
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</P>
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<P>LAMMPS is designed to be easy to modify or extend with new
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capabilities, such as new force fields, atom types, boundary
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conditions, or diagnostics. See <A HREF = "Section_modify.html">this section</A> for
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more details.
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</P>
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<P>The current version of LAMMPS is written in C++. Earlier versions
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were written in F77 and F90. See <A HREF = "Section_history.html">this section</A>
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for more information on different versions. All versions can be
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downloaded from the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>.
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</P>
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<P>LAMMPS was originally developed under a US Department of Energy CRADA
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(Cooperative Research and Development Agreement) between two DOE labs
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and 3 companies. It is distributed by <A HREF = "http://www.sandia.gov">Sandia National Labs</A>.
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See <A HREF = "#1_5">this section</A> for more information on LAMMPS funding and
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individuals who have contributed to LAMMPS.
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</P>
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<P>In the most general sense, LAMMPS integrates Newton's equations of
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motion for collections of atoms, molecules, or macroscopic particles
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that interact via short- or long-range forces with a variety of
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initial and/or boundary conditions. For computational efficiency
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LAMMPS uses neighbor lists to keep track of nearby particles. The
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lists are optimized for systems with particles that are repulsive at
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short distances, so that the local density of particles never becomes
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too large. On parallel machines, LAMMPS uses spatial-decomposition
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techniques to partition the simulation domain into small 3d
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sub-domains, one of which is assigned to each processor. Processors
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communicate and store "ghost" atom information for atoms that border
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their sub-domain. LAMMPS is most efficient (in a parallel sense) for
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systems whose particles fill a 3d rectangular box with roughly uniform
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density. Papers with technical details of the algorithms used in
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LAMMPS are listed in <A HREF = "#1_5">this section</A>.
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</P>
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<HR>
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<A NAME = "1_2"></A><H4>1.2 LAMMPS features
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</H4>
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<P>This section highlights LAMMPS features, with pointers to specific
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commands which give more details. If LAMMPS doesn't have your
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favorite interatomic potential, boundary condition, or atom type, see
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<A HREF = "Section_modify.html">this section</A>, which describes how you can add it to
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LAMMPS.
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</P>
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<H4>Kinds of systems LAMMPS can simulate:
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</H4>
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<P>(<A HREF = "atom_style.html">atom style</A> command)
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</P>
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<UL><LI> atomic (e.g. box of Lennard-Jonesium)
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<LI> bead-spring polymers
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<LI> united-atom polymers or organic molecules
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<LI> all-atom polymers, organic molecules, proteins, DNA
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<LI> metals
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<LI> granular materials
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<LI> hybrid systems
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</UL>
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<H4>Force fields:
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</H4>
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<P>(<A HREF = "pair_style.html">pair style</A>, <A HREF = "bond_style.html">bond style</A>,
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<A HREF = "angle_style.html">angle style</A>, <A HREF = "dihedral_style.html">dihedral style</A>,
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<A HREF = "improper_style.html">improper style</A>, <A HREF = "kspace_style.html">kspace style</A>
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commands)
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</P>
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<UL><LI> pairwise potentials: Lennard-Jones, Coulombic, Buckingham, Morse, Yukawa, embedded atom method (EAM, Finnis/Sinclair), frictional granular,
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<LI> Debye, soft, DPD, class 2 (COMPASS), tabulated, hybrid
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<LI> bond potentials: harmonic, FENE, Morse, nonlinear, class 2, quartic (breakable), hybrid
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<LI> angle potentials: harmonic, CHARMM, cosine, cosine/squared, class 2 (COMPASS), hybrid
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<LI> dihedral potentials: harmonic, CHARMM, multi-harmonic, helix, class 2 (COMPASS), OPLS, hybrid
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<LI> improper potentials: harmonic, cvff, class 2 (COMPASS), hybrid
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<LI> polymer potentials: all-atom, united-atom, bead-spring, breakable
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<LI> water potentials: TIP3P, TIP4P, SPC
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<LI> long-range Coulombics: Ewald, PPPM (similar to particle-mesh Ewald)
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<LI> CHARMM, AMBER, OPLS force-field compatibility
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</UL>
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<H4>Creation of atoms:
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</H4>
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<P>(<A HREF = "read_data.html">read_data</A>, <A HREF = "lattice.html">lattice</A>,
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<A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "delete_atoms.html">delete_atoms</A>,
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<A HREF = "displace_atoms.html">displace_atoms</A> commands)
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</P>
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<UL><LI> read in atom coords from files
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<LI> create atoms on one or more lattices (e.g. grain boundaries)
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<LI> delete geometric or logical groups of atoms (e.g. voids)
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<LI> displace atoms
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</UL>
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<H4>Ensembles, constraints, and boundary conditions:
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</H4>
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<P>(<A HREF = "fix.html">fix</A> command)
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</P>
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<UL><LI> constant NVE, NVT, NPT, NPH integrators
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<LI> thermostatting options for groups and geometric regions of atoms
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<LI> pressure control via Nose/Hoover barostatting in 1 to 3 dimensions
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<LI> volume rescaling
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<LI> altered motion via velocity and force constraints
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<LI> harmonic (umbrella) constraint forces
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<LI> dragging of atoms to new positions
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<LI> independent or coupled rigid body integration
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<LI> SHAKE bond and angle constraints
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<LI> wall constraints of various kinds
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<LI> targeted molecular dynamics (TMD) constraints
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<LI> gravity
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</UL>
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<H4>Integrators:
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</H4>
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<P>(<A HREF = "run.html">run</A>, <A HREF = "run_style.html">run_style</A>, <A HREF = "temper.html">temper</A> commands)
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</P>
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<UL><LI> velocity-Verlet integrator
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<LI> Brownian dynamics
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<LI> energy minimization via conjugate gradient relaxation
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<LI> rRESPA hierarchical timestepping
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<LI> parallel tempering (replica exchange)
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<LI> multiple independent simulations simultaneously
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</UL>
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<H4>Output:
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</H4>
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<P>(<A HREF = "dump.html">dump</A>, <A HREF = "restart.html">restart</A> commands)
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</P>
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<UL><LI> binary restart files
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<LI> text dump files of atom coords, velocities, other per-atom attributes
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<LI> atom snapshots in native, XYZ, XTC, DCD formats
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<LI> per-atom energy, stress, centro-symmetry parameter
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</UL>
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<H4>Pre- and post-processing:
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</H4>
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<P>Our group has also written and released a separate toolkit called
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<A HREF = "http://www.cs.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which provides tools for doing setup, analysis,
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plotting, and visualization for LAMMPS simulations. Pizza.py is
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written in <A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.cs.sandia.gov/~sjplimp/pizza.html">the
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Pizza.py WWW site</A>.
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</P>
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<HR>
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<A NAME = "1_3"></A><H4>1.3 LAMMPS non-features
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</H4>
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<P>LAMMPS is designed to efficiently compute Newton's equations of motion
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for a system of interacting particles. Many of the tools needed to
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pre- and post-process the data for such simulations are not included
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in the LAMMPS kernel for several reasons:
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</P>
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<UL><LI>the desire to keep LAMMPS simple
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<LI>they are not parallel operations
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<LI>other codes already do them
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<LI>limited development resources
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</UL>
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<P>Specifically, LAMMPS itself does not:
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</P>
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<UL><LI>run thru a GUI
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<LI>build molecular systems
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<LI>assign force-field coefficients automagically
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<LI>perform sophisticated analyses of your MD simulation
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<LI>visualize your MD simulation
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<LI>plot your output data
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</UL>
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<P>A few tools for pre- and post-processing tasks are provided as part of
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the LAMMPS package; they are described in <A HREF = "Section_tools.html">this
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section</A>. However, many people use other codes or
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write their own tools for these tasks.
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</P>
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<P>As noted above, our group has also written and released a separate
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toolkit called <A HREF = "http://www.cs.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which addresses some of the listed
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bullets. It provides tools for doing setup, analysis, plotting, and
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visualization for LAMMPS simulations. Pizza.py is written in
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<A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.cs.sandia.gov/~sjplimp/pizza.html">the Pizza.py WWW
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site</A>.
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</P>
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<P>LAMMPS requires as input a list of initial atom coordinates and types,
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molecular topology information, and force-field coefficients assigned
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to all atoms and bonds. LAMMPS will not build molecular systems and
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assign force-field parameters for you.
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</P>
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<P>For atomic systems LAMMPS provides a <A HREF = "create_atoms.html">create_atoms</A>
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command which places atoms on solid-state lattices (fcc, bcc, etc).
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Assigning small numbers of force field coefficients can be done via
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the <A HREF = "pair_coeff.html">pair coeff</A>, <A HREF = "bond_coeff.html">bond coeff</A>, <A HREF = "angle_coeff.html">angle
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coeff</A>, etc commands. For molecular systems or more
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complicated simulation geometries, users typically use another code as
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a builder and convert its output to LAMMPS input format, or write
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their own code to generate atom coordinate and molecular topology for
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LAMMPS to read in.
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</P>
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<P>For complicated molecular systems (e.g. a protein), a multitude of
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topology information and hundreds of force-field coefficients must
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typically be specified. We suggest you use a program like
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<A HREF = "http://www.scripps.edu/brooks">CHARMM</A> or <A HREF = "http://amber.scripps.edu">AMBER</A> or other molecular builders to setup
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such problems and dump its information to a file. You can then
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reformat the file as LAMMPS input. Some of the tools in <A HREF = "Section_tools.html">this
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section</A> can assist in this process.
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</P>
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<P>Similarly, LAMMPS creates output files in a simple format. Most users
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post-process these files with their own analysis tools or re-format
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them for input into other programs, including visualization packages.
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If you are convinced you need to compute something on-the-fly as
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LAMMPS runs, see <A HREF = "Section_modify.html">this section</A> for a discussion of how you
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can use the <A HREF = "dump.html">dump</A> and <A HREF = "fix.html">fix</A> commands to print out
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data of your choosing. Keep in mind that complicated computations can
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slow down the molecular dynamics timestepping, particularly if the
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computations are not parallel, so it is often better to leave such
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analysis to post-processing codes.
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</P>
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<P>A very simple (yet fast) visualizer is provided with the LAMMPS
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package - see the <A HREF = "Section_tools.html#xmovie">xmovie</A> tool in <A HREF = "Section_tools.html">this
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section</A>. It creates xyz projection views of
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atomic coordinates and animates them. We find it very useful for
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debugging purposes. For high-quality visualization we recommend the
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following packages:
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</P>
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<UL><LI><A HREF = "http://www.bmsc.washington.edu/raster3d/raster3d.html">Raster3d</A>
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<LI><A HREF = "http://www.openrasmol.org">RasMol</A>
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<LI><A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A>
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<LI><A HREF = "http://164.107.79.177/Archive/Graphics/A">AtomEye</A>
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</UL>
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<P>Other features that LAMMPS does not yet (and may never) support are
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discussed in <A HREF = "Section_history.html">this section</A>.
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</P>
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<P>Finally, these are freely-available molecular dynamics codes, most of
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them parallel, which may be well-suited to the problems you want to
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model. They can also be used in conjunction with LAMMPS to perform
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complementary modeling tasks.
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</P>
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<UL><LI><A HREF = "http://www.scripps.edu/brooks">CHARMM</A>
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<LI><A HREF = "http://amber.scripps.edu">AMBER</A>
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<LI><A HREF = "http://www.ks.uiuc.edu/Research/namd/">NAMD</A>
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<LI><A HREF = "http://www.emsl.pnl.gov/docs/nwchem/nwchem.html">NWCHEM</A>
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<LI><A HREF = "http://www.cse.clrc.ac.uk/msi/software/DL_POLY">DL_POLY</A>
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<LI><A HREF = "http://dasher.wustl.edu/tinker">Tinker</A>
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</UL>
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<P>CHARMM, AMBER, NAMD, NWCHEM, and Tinker are designed primarily for
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modeling biological molecules. CHARMM and AMBER use
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atom-decomposition (replicated-data) strategies for parallelism; NAMD
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and NWCHEM use spatial-decomposition approaches, similar to LAMMPS.
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Tinker is a serial code. DL_POLY includes potentials for a variety of
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biological and non-biological materials; both a replicated-data and
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spatial-decomposition version exist.
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</P>
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<HR>
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<A NAME = "1_4"></A><H4>1.4 Open source distribution
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</H4>
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<P>LAMMPS comes with no warranty of any kind. As each source file states
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in its header, it is a copyrighted code that is distributed free-of-
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charge, under the terms of the <A HREF = "http://www.gnu.org/copyleft/gpl.html">GNU Public License</A> (GPL). This
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is often referred to as open-source distribution - see
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<A HREF = "http://www.gnu.org">www.gnu.org</A> or <A HREF = "http://www.opensource.org">www.opensource.org</A> for more
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details. The legal text of the GPL is in the LICENSE file that is
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included in the LAMMPS distribution.
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</P>
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<P>Here is a summary of what the GPL means for LAMMPS users:
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</P>
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<P>(1) Anyone is free to use, modify, or extend LAMMPS in any way they
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choose, including for commercial purposes.
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</P>
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<P>(2) If you distribute a modified version of LAMMPS, it must remain
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open-source, meaning you distribute it under the terms of the GPL.
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You should clearly annotate such a code as a derivative version of
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LAMMPS.
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</P>
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<P>(3) If you release any code that includes LAMMPS source code, then it
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must also be open-sourced, meaning you distribute it under the terms
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of the GPL.
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</P>
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<P>(4) If you give LAMMPS files to someone else, the GPL LICENSE file and
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source file headers (including the copyright and GPL notices) should
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remain part of the code.
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</P>
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<P>In the spirit of an open-source code, these are various ways you can
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contribute to making LAMMPS better. You can send email to the
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<A HREF = "http://lammps.sandia.gov/authors.html">developers</A> on any of these
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items.
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</P>
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<UL><LI>Point prospective users to the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>. Mention it in
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talks or link to it from your WWW site.
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<LI>If you find an error or omission in this manual or on the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
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Site</A>, or have a suggestion for something to clarify or include,
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send an email to the
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<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.
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<LI>If you find a bug, <A HREF = "Section_errors.html#9_2">this section</A> describes
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how to report it.
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<LI>If you publish a paper using LAMMPS results, send the citation (and
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any cool pictures or movies if you like) to add to the Publications,
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Pictures, and Movies pages of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>, with links
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and attributions back to you.
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<LI>Create a new Makefile.machine that can be added to the src/MAKE
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directory.
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<LI>The tools sub-directory of the LAMMPS distribution has various
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stand-alone codes for pre- and post-processing of LAMMPS data. More
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details are given in <A HREF = "Section_tools.html">this section</A>. If you write
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a new tool that users will find useful, it can be added to the LAMMPS
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distribution.
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<LI>LAMMPS is designed to be easy to extend with new code for features
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like potentials, boundary conditions, diagnostic computations, etc.
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<A HREF = "Section_modify.html">This section</A> gives details. If you add a
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feature of general interest, it can be added to the LAMMPS
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distribution.
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<LI>The Benchmark page of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> lists LAMMPS
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performance on various platforms. The files needed to run the
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benchmarks are part of the LAMMPS distribution. If your machine is
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sufficiently different from those listed, your timing data can be
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added to the page.
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<LI>You can send feedback for the User Comments page of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
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Site</A>. It might be added to the page. No promises.
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<LI>Cash. Small denominations, unmarked bills preferred. Paper sack OK.
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Leave on desk. VISA also accepted. Chocolate chip cookies
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encouraged.
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</UL>
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<HR>
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<H4><A NAME = "1_5"></A>1.5 Acknowledgments and citations
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</H4>
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<P>LAMMPS development has been funded by the <A HREF = "http://www.doe.gov">US Department of
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Energy</A> (DOE), through its CRADA, LDRD, ASCI, and Genomes-to-Life
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programs and its <A HREF = "http://www.sc.doe.gov/ascr/home.html">OASCR</A> and <A HREF = "http://www.er.doe.gov/production/ober/ober_top.html">OBER</A> offices.
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</P>
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<P>Specifically, work on the latest version was funded in part by the US
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Department of Energy's Genomics:GTL program
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(<A HREF = "http://www.doegenomestolife.org">www.doegenomestolife.org</A>) under the <A HREF = "http://www.genomes2life.org">project</A>, "Carbon
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Sequestration in Synechococcus Sp.: From Molecular Machines to
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Hierarchical Modeling".
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</P>
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<P>The following papers describe the parallel algorithms used in LAMMPS.
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</P>
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<P>S. J. Plimpton, <B>Fast Parallel Algorithms for Short-Range Molecular
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Dynamics</B>, J Comp Phys, 117, 1-19 (1995).
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</P>
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<P>S. J. Plimpton, R. Pollock, M. Stevens, <B>Particle-Mesh Ewald and
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rRESPA for Parallel Molecular Dynamics Simulations</B>, in Proc of the
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Eighth SIAM Conference on Parallel Processing for Scientific
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Computing, Minneapolis, MN (March 1997).
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</P>
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<P>If you use LAMMPS results in your published work, please cite the J
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Comp Phys reference and include a pointer to the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>
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(http://lammps.sandia.gov). A paper describing the latest version of
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LAMMPS is in the works; when it appears in print, you can check the
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<A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> for a more current citation.
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</P>
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<P>If you send me information about your publication, I'll be pleased to
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add it to the Publications page of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>. Ditto
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for a picture or movie for the Pictures or Movies pages.
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</P>
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<P>The core group of LAMMPS developers is at Sandia National Labs. They
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include <A HREF = "http://www.cs.sandia.gov/~sjplimp">Steve Plimpton</A>, Paul Crozier, and Aidan Thompson and can
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be contacted via email: sjplimp, pscrozi, athomps at sandia.gov.
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</P>
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<P>Here are various folks who have made significant contributions to
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features in LAMMPS:
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</P>
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<DIV ALIGN=center><TABLE WIDTH="0%" BORDER=1 >
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<TR><TD >Ewald and PPPM solvers</TD><TD > Roy Pollock (LLNL)</TD></TR>
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<TR><TD >rRESPA</TD><TD > Mark Stevens & Paul Crozier (Sandia)</TD></TR>
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<TR><TD >NVT/NPT integrators</TD><TD > Mark Stevens (Sandia)</TD></TR>
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<TR><TD >class 2 force fields</TD><TD > Eric Simon (Cray)</TD></TR>
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<TR><TD >HTFN energy minimizer</TD><TD > Todd Plantenga (Sandia)</TD></TR>
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<TR><TD >msi2lmp tool</TD><TD > Steve Lustig (Dupont), Mike Peachey & John Carpenter (Cray)</TD></TR>
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<TR><TD >CHARMM force fields</TD><TD > Paul Crozier (Sandia)</TD></TR>
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<TR><TD >2d Ewald/PPPM</TD><TD > Paul Crozier (Sandia)</TD></TR>
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<TR><TD >granular force fields and BC</TD><TD > Leo Silbert & Gary Grest (Sandia)</TD></TR>
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<TR><TD >multi-harmonic dihedral potential</TD><TD > Mathias Putz (Sandia)</TD></TR>
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<TR><TD >EAM potentials</TD><TD > Stephen Foiles (Sandia)</TD></TR>
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<TR><TD >parallel tempering</TD><TD > Mark Sears (Sandia)</TD></TR>
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<TR><TD >lmp2cfg and lmp2traj tools</TD><TD > Ara Kooser, Jeff Greathouse, Andrey Kalinichev (Sandia)</TD></TR>
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<TR><TD >FFT support for SGI SCLS (Altix)</TD><TD > Jim Shepherd (Ga Tech)</TD></TR>
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<TR><TD >targeted molecular dynamics (TMD)</TD><TD > Paul Crozier (Sandia), Christian Burisch (Bochum University, Germany)</TD></TR>
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<TR><TD >force tables for long-range Coulombics</TD><TD > Paul Crozier (Sandia)</TD></TR>
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<TR><TD >radial distribution functions</TD><TD > Paul Crozier & Jeff Greathouse (Sandia)</TD></TR>
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<TR><TD >Morse bond potential</TD><TD > Jeff Greathouse (Sandia)</TD></TR>
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<TR><TD >CHARMM <-> LAMMPS tool</TD><TD > Pieter in't Veld and Paul Crozier (Sandia)</TD></TR>
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<TR><TD >AMBER <-> LAMMPS tool</TD><TD > Keir Novik (Univ College London) and Vikas Varshney (U Akron)</TD></TR>
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<TR><TD >electric field fix</TD><TD > Christina Payne (Vanderbilt U)</TD></TR>
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<TR><TD >cylindrical indenter fix</TD><TD > Ravi Agrawal (Northwestern U)</TD></TR>
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<TR><TD >compressed dump files</TD><TD > Erik Luijten (U Illinois)</TD></TR>
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<TR><TD >thermodynamics enhanced by fix quantities</TD><TD > Aidan Thompson (Sandia)</TD></TR>
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<TR><TD >uniaxial strain fix</TD><TD > Carsten Svaneborg (Max Planck Institute)</TD></TR>
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<TR><TD >TIP4P potential (4-site water)</TD><TD > Ahmed Ismail and Amalie Frischknecht (Sandia)</TD></TR>
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<TR><TD >dissipative particle dynamics (DPD) potentials</TD><TD > Kurt Smith (U Pitt) and Frank van Swol (Sandia)</TD></TR>
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<TR><TD >Finnis/Sinclair EAM</TD><TD > Tim Lau (MIT)</TD></TR>
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<TR><TD >helix dihedral potential </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U) and Mark Stevens (Sandia)</TD></TR>
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<TR><TD >cosine/squared angle potential </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
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<TR><TD >EAM CoAl and AlCu potentials </TD><TD > Kwang-Reoul Lee (KIST, Korea)</TD></TR>
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<TR><TD >self spring fix </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
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<TR><TD >radius-of-gyration spring fix </TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U) and Paul Crozier (Sandia)</TD></TR>
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<TR><TD >lj/smooth pair potential </TD><TD > Craig Maloney (UCSB) </TD></TR>
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<TR><TD >grain boundary orientation fix </TD><TD > Koenraad Janssens and David Olmsted (SNL)</TD></TR>
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<TR><TD >DCD and XTC dump styles</TD><TD > Naveen Michaud-Agrawal (Johns Hopkins U)</TD></TR>
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<TR><TD >breakable bond quartic potential</TD><TD > Chris Lorenz and Mark Stevens (SNL)</TD></TR>
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<TR><TD >faster pair hybrid potential</TD><TD > James Fischer (High Performance Technologies, Inc), Vincent Natoli and David Richie (Stone Ridge Technology)</TD></TR>
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<TR><TD >POEMS coupled rigid body integrator</TD><TD > Rudranarayan Mukherjee (RPI)
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</TD></TR></TABLE></DIV>
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<P>Other CRADA partners involved in the design and testing of LAMMPS were
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</P>
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<UL><LI>John Carpenter (Mayo Clinic, formerly at Cray Research)
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<LI>Terry Stouch (Lexicon Pharmaceuticals, formerly at Bristol Myers Squibb)
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<LI>Steve Lustig (Dupont)
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<LI>Jim Belak (LLNL)
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</UL>
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</HTML>
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